4-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid

C11H9FN2O2S2 — CID 63099992

IUPAC4-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1nnc(SCc2cc(C(=O)O)ccc2F)s1
InChIInChI=1S/C11H9FN2O2S2/c1-6-13-14-11(18-6)17-5-8-4-7(10(15)16)2-3-9(8)12/h2-4H,5H2,1H3,(H,15,16)
InChIKeyXFLQJCBDIXOYLU-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.98
Rot. Bonds4

About 4-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid

4-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 63099992) has the molecular formula C11H9FN2O2S2 and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid
PubChem CID63099992
Molecular FormulaC11H9FN2O2S2
Molecular Weight284.34 g/mol
Exact Mass284.01
IUPAC Name4-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1nnc(SCc2cc(C(=O)O)ccc2F)s1
InChIInChI=1S/C11H9FN2O2S2/c1-6-13-14-11(18-6)17-5-8-4-7(10(15)16)2-3-9(8)12/h2-4H,5H2,1H3,(H,15,16)
InChIKeyXFLQJCBDIXOYLU-UHFFFAOYSA-N
XLogP2.98
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid (CID 63099992) is 4-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid is Cc1nnc(SCc2cc(C(=O)O)ccc2F)s1.
What is the InChIKey of 4-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is XFLQJCBDIXOYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2S2/c1-6-13-14-11(18-6)17-5-8-4-7(10(15)16)2-3-9(8)12/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 4-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid?
4-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 284.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 63099992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).